Compiling lammps

To compile lammps and PLUMED the following bash script was used. lammps was statically linked with the v” + stable_version + “ of PLUMED. In a separate build, the master version of PLUMED was linked to lammps as a runtime library.

Build with stable version download: zipped raw stdout and stderr

Build with master version download: zipped raw stdout and stderr

# shellcheck disable=SC2154,2148
# formatted with shfmt_v3.6.0
# Cloning the lammps repository
#repo=https://github.com/gtribello/lammps.git
repo=https://github.com/lammps/lammps.git
sourcedir=lammps$suffix
git clone --depth 1 "$repo" "$sourcedir"

# Finding the latest stable version of lammps to build
cd "$sourcedir" || {
   echo "cannot cd to $sourcedir" >&2
   # we want to build the site regardless
   exit 0
}
#TODO: go back to stable lammps
#version=$(git tag --sort=-creatordate | grep stable | head -n 1)
#version="fix-plumed-cmake"
#echo "installing latest stable lammps $version"
#git checkout $version
echo "installing latest lammps version"

# Building lammps using cmake
mkdir -p build

cd build || {
   echo "cannot cd to build" >&2
   # we want to build the site regardless
   exit 0
}
export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:$HOME/opt/lib/pkgconfig
export CMAKE_C_COMPILER_LAUNCHER=ccache
export CMAKE_CXX_COMPILER_LAUNCHER=ccache
cmake -D CMAKE_CXX_COMPILER=mpic++ -D PKG_MANYBODY=yes -D PKG_KSPACE=yes -D PKG_MOLECULE=yes -D PKG_RIGID=yes -D PKG_PLUMED=yes -D PLUMED_MODE=$mode -D PLUMED_SUFFIX=$suffix ../cmake
cmake --build . -j4

if [[ -x lmp ]]; then
   #need a way for solving the plumed_kernel question
   cp lmp "$HOME/opt/bin/lammps$exeSuffix"
else
   echo "lmp is not executable or does not exist"
   # we want to build the site regardless
   # exit 1
fi